2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid

C30H30ClN3O3S — CID 23967303

IUPAC2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCCCCN(Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C30H30ClN3O3S/c1-2-3-17-34(30-33-27(20-38-30)24-11-7-8-12-25(24)31)19-22-13-15-23(16-14-22)28(35)32-26(29(36)37)18-21-9-5-4-6-10-21/h4-16,20,26H,2-3,17-19H2,1H3,(H,32,35)(H,36,37)
InChIKeyJTTSIPLYBQIBHH-UHFFFAOYSA-N
MW548.11 g/mol
LogP6.70
Rot. Bonds12

About 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid

2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid (PubChem CID 23967303) has the molecular formula C30H30ClN3O3S and a molecular weight of 548.11 g/mol. Its IUPAC name is 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
PubChem CID23967303
Molecular FormulaC30H30ClN3O3S
Molecular Weight548.11 g/mol
Exact Mass547.17
IUPAC Name2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid
SMILESCCCCN(Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1nc(-c2ccccc2Cl)cs1
InChIInChI=1S/C30H30ClN3O3S/c1-2-3-17-34(30-33-27(20-38-30)24-11-7-8-12-25(24)31)19-22-13-15-23(16-14-22)28(35)32-26(29(36)37)18-21-9-5-4-6-10-21/h4-16,20,26H,2-3,17-19H2,1H3,(H,32,35)(H,36,37)
InChIKeyJTTSIPLYBQIBHH-UHFFFAOYSA-N
XLogP6.70
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.11
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[4-[[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 11569690
2-[[4-[[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23855671
4-[[butyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]-N-(2-methylpropyl)benzamide
CID 11546915
2-[[4-[[benzyl-(4-phenyl-1,3-thiazol-2-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 23849178
2-[[4-[(2-fluoro-N-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]anilino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23829277
2-[[4-[[benzyl-[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-methylbutanoic acid
CID 23880618
2-[[4-[[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-methylamino]methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 23737840
2-[[4-[[(4-phenyl-1,3-thiazol-2-yl)-propylamino]methyl]benzoyl]amino]acetic acid
CID 58675101
(2S)-2-[[4-[(dibenzylamino)methyl]benzoyl]amino]-3-phenylpropanoic acid
CID 72545523
2-[[4-[[[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 11526771
2-[[4-[[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-(2-phenylethyl)amino]methyl]benzoyl]amino]propanoic acid
CID 23850668
(2S)-3-(4-chlorophenyl)-2-[[2-(2-chlorophenyl)-1,3-thiazole-4-carbonyl]amino]propanoic acid
CID 71240358

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid (CID 23967303) is 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid is CCCCN(Cc1ccc(C(=O)NC(Cc2ccccc2)C(=O)O)cc1)c1nc(-c2ccccc2Cl)cs1.
What is the InChIKey of 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
The InChIKey is JTTSIPLYBQIBHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN3O3S/c1-2-3-17-34(30-33-27(20-38-30)24-11-7-8-12-25(24)31)19-22-13-15-23(16-14-22)28(35)32-26(29(36)37)18-21-9-5-4-6-10-21/h4-16,20,26H,2-3,17-19H2,1H3,(H,32,35)(H,36,37).
What are the key properties of 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid?
2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid has a molecular weight of 548.11 g/mol, XLogP of 6.70, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[[butyl-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]methyl]benzoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 23967303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).